Information card for entry 7226929

Structure parameters

• Chemical name: Mp-p1b-H15 {[1,2,3]Triazolo[1,5-a]quinoline}2, HOOC-(CH2)3-COOH
• Formula: C25 H22 N6 O4
• Calculated formula: C25 H22 N6 O4
• SMILES: c1c2ccc3c(n2nn1)cccc3.C(=O)(O)CCCC(=O)O.c1c2ccc3ccccc3n2nn1
• Title of publication: Impact and importance of electrostatic potential calculations for predicting structural patterns of hydrogen and halogen bonding
• Authors of publication: Perera, M. D.; Desper, J.; Sinha, A. S.; Aakeröy, C. B.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 44
• Pages of publication: 8631
• a: 28.065 ± 0.011 Å
• b: 36.966 ± 0.014 Å
• c: 4.2708 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4431 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0899
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No